mod_outpothost Module
- V. Popescu
-
- 112 statements
- Source File
Writes decimation potential-file 'decimate.pot' to be later used
for 2D systems with the DECIMATE option. Based on the host potentials, the
single-site matrices of the host can be calculated directly on each particular
energy-mesh
Note
So far, only SPHERICAL case implemented
Uses
-
- mod_datatypes
Subroutines
public subroutine outpothost(alat, ins, krel, kmrot, nspin, naez, natyp, efermi, bravais, rbasis, qmtet, qmphi, noq, kaoez, iqat, zat, conc, ipan, ircut, solver, soc, ctl, irws, rmt, rws, rr, drdi, visp, irshift, rmrel, drdirel, vtrel, btrel, lmaxd, natypd, naezd, ipand, irmd)
- Author
- V. Popescu
- License
- Category
- potential, single-site, input-output, KKRhost
W r i t e s
d e c i m a t i o n
p o t e n t i a l - f i l e
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Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
||
| integer, | intent(in) | :: | ins |
0 (MT), 1(ASA), 2(Full Potential) |
||
| integer, | intent(in) | :: | krel | |||
| integer, | intent(in) | :: | kmrot |
0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| real(kind=dp), | intent(in) | :: | efermi |
Fermi energy |
||
| real(kind=dp), | intent(in), | dimension(3, 3) | :: | bravais |
Bravais lattice vectors |
|
| real(kind=dp), | intent(in), | dimension(3, *) | :: | rbasis |
Position of atoms in the unit cell in units of bravais vectors |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | qmtet |
angle of the agnetization with respect to the z-axis |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | qmphi |
angle of the agnetization with respect to the z-axis |
|
| integer, | intent(in), | dimension(naezd) | :: | noq |
Number of diff. atom types located |
|
| integer, | intent(in), | dimension(natypd, *) | :: | kaoez |
Kind of atom at site in elem. cell |
|
| integer, | intent(in), | dimension(*) | :: | iqat |
The site on which an atom is located on a given site |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | zat |
Nuclear charge |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | conc |
Concentration of a given atom |
|
| integer, | intent(in), | dimension(*) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in), | dimension(0:ipand, *) | :: | ircut |
r points of panel borders |
|
| character(len=10), | intent(in) | :: | solver |
Type of solver |
||
| real(kind=dp), | intent(in), | dimension(krel*lmaxd+1, *) | :: | soc | ||
| real(kind=dp), | intent(in), | dimension(krel*lmaxd+1, *) | :: | ctl | ||
| integer, | intent(in), | dimension(*) | :: | irws |
R point at WS radius |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | rmt |
Muffin-tin radius of true system |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | rws |
Wigner Seitz radius |
|
| real(kind=dp), | intent(in), | dimension(irmd, *) | :: | rr |
Set of real space vectors (in a.u.) |
|
| real(kind=dp), | intent(in), | dimension(irmd, *) | :: | drdi |
Derivative dr/di |
|
| real(kind=dp), | intent(in), | dimension(irmd, *) | :: | visp |
Spherical part of the potential |
|
| integer, | intent(in), | dimension(*) | :: | irshift |
shift of the REL radial mesh with respect no NREL |
|
| real(kind=dp), | intent(in), | dimension(irmd*krel+(1-krel), *) | :: | rmrel |
radial mesh |
|
| real(kind=dp), | intent(in), | dimension(irmd*krel+(1-krel), *) | :: | drdirel |
derivative of radial mesh |
|
| real(kind=dp), | intent(in), | dimension(irmd*krel+(1-krel), *) | :: | vtrel |
potential (spherical part) |
|
| real(kind=dp), | intent(in), | dimension(irmd*krel+(1-krel), *) | :: | btrel |
magnetic field |
|
| integer, | intent(in) | :: | lmaxd |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | natypd |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | naezd |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | ipand | |||
| integer, | intent(in) | :: | irmd |
Maximum number of radial points |